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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
66652
Molecular Scaffold
davH@DAIfXjKjYnZjjhbUQir@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C[C@]1([C@@H]2[C@@H]3N4[C@@H]3[C@H]12)C4=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-7-2-3(7)5-4(2)8(5)6(7)9/h2-5H,1H3/t2-,3+,4-,5+,7+,8?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NICBGGXBEHAIAC-YMEOWGNRSA-N